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1. Weaselytics Weaselytics Public

   Analytical software that slyly weasels trends and statistics from your chromatograms.

   Python 1

2. spectroplot spectroplot Public

   Plot optical spectra from ORCA output files (TD-DFT, IR, Raman, VPT2, ESD), and experimental data.

   Python

3. research_scripts research_scripts Public

   Miscellaneous research scripts used during and after my PhD — DFT (ORCA), electron-phonon coupling (beDeft), data analysis, and visualization, focused on fullerene and carbon nanostructure research

   Shell

4. mass_spect mass_spect Public

   Python

5. derb12/pybaselines derb12/pybaselines Public

   A Python library of algorithms for the baseline correction of experimental data.

   Python 193 24

6. abelcarreras/posym abelcarreras/posym Public

   Point symmetry analysis tool for theoretical chemistry objects

   Python 22 6